MMsINC Database Search


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MMsINC code: MMs01462012

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C21H26N2O4S/c1-2-27-20-10-6-5-9-19(20)22-21(24)17-11-13-18(14-12-17)28(25,26)23-15-7-3-4-8-16-23/h5-6,9-14H,2-4,7-8,15-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3511 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -4.60194	SlogP: 3.9023	Reactive groups: 0

Topological Properties
Globularity: 0.0301538	Sterimol/B1: 2.27143	Sterimol/B2: 3.18965	Sterimol/B3: 4.45146
Sterimol/B4: 8.79951	Sterimol/L: 19.393

Surface and Volume Properties
Accessible surface: 671.134	Positive charged surface: 430.097	Negative charged surface: 241.037	Volume: 379.5
Hydrophobic surface: 563.009	Hydrophilic surface: 108.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.